MMsINC Database Search


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MMsINC code: MMs00714095

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C26H24N2O/c1-17-13-14-21(18(2)15-17)25-16-23(22-11-7-8-12-24(22)28-25)26(29)27-19(3)20-9-5-4-6-10-20/h4-16,19H,1-3H3,(H,27,29)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.347 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.55768	SlogP: 6.10514	Reactive groups: 0

Topological Properties
Globularity: 0.0718055	Sterimol/B1: 2.09917	Sterimol/B2: 3.00998	Sterimol/B3: 4.18635
Sterimol/B4: 12.1276	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 681.491	Positive charged surface: 382.836	Negative charged surface: 289.656	Volume: 393.5
Hydrophobic surface: 627.613	Hydrophilic surface: 53.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.